methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate

C18H22N2O4S — CID 75399951

IUPACmethyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCCCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H22N2O4S/c1-14-7-9-17(10-8-14)25(22,23)12-4-11-19-15-5-3-6-16(13-15)20-18(21)24-2/h3,5-10,13,19H,4,11-12H2,1-2H3,(H,20,21)
InChIKeyJQMYOSFYNAYASZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.45
Rot. Bonds7

About methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate

methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate (PubChem CID 75399951) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate
PubChem CID75399951
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCCCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H22N2O4S/c1-14-7-9-17(10-8-14)25(22,23)12-4-11-19-15-5-3-6-16(13-15)20-18(21)24-2/h3,5-10,13,19H,4,11-12H2,1-2H3,(H,20,21)
InChIKeyJQMYOSFYNAYASZ-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512366
N-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 3421684
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
tert-butyl N-(3-butylsulfonylphenyl)carbamate
CID 70699825
1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
CID 9158195
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3512423
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
N-[3-(3-phenylpropylamino)phenyl]acetamide
CID 3022474
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
CID 55109608

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate (CID 75399951) is methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate is COC(=O)Nc1cccc(NCCCS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate?
The InChIKey is JQMYOSFYNAYASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-14-7-9-17(10-8-14)25(22,23)12-4-11-19-15-5-3-6-16(13-15)20-18(21)24-2/h3,5-10,13,19H,4,11-12H2,1-2H3,(H,20,21).
What are the key properties of methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate?
methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate has a molecular weight of 362.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-(4-methylphenyl)sulfonylpropylamino]phenyl]carbamate is sourced from PubChem (CID 75399951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).